N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

C36H56N8O5S — CID 123987408

About N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide (PubChem CID 123987408) has the molecular formula C36H56N8O5S and a molecular weight of 712.96 g/mol. Its IUPAC name is N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 123987408
• Molecular Formula: C36H56N8O5S
• Molecular Weight: 712.96 g/mol
• Exact Mass: 712.41
• IUPAC Name: N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCOC(CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)c1nc(C(=O)NC(Cc2ccc(O)cc2)c2n[nH][nH]2)cs1
• InChI: InChI=1S/C36H56N8O5S/c1-8-18-49-30(35-38-27(21-50-35)33(46)37-26(32-40-42-41-32)19-24-13-15-25(45)16-14-24)20-29(22(3)4)44(7)36(48)31(23(5)9-2)39-34(47)28-12-10-11-17-43(28)6/h13-16,21-23,26,28-31,42,45H,8-12,17-20H2,1-7H3,(H,37,46)(H,39,47)(H,40,41)
• InChIKey: UTVHDUMAZUPOQD-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 168.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.96
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide (CID 123987408) is N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide is CCCOC(CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)c1nc(C(=O)NC(Cc2ccc(O)cc2)c2n[nH][nH]2)cs1.

What is the InChIKey of N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

The InChIKey is UTVHDUMAZUPOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N8O5S/c1-8-18-49-30(35-38-27(21-50-35)33(46)37-26(32-40-42-41-32)19-24-13-15-25(45)16-14-24)20-29(22(3)4)44(7)36(48)31(23(5)9-2)39-34(47)28-12-10-11-17-43(28)6/h13-16,21-23,26,28-31,42,45H,8-12,17-20H2,1-7H3,(H,37,46)(H,39,47)(H,40,41).

What are the key properties of N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 712.96 g/mol, XLogP of 4.97, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123987408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).